InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

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Search term: NOOLISFMXDJSKH-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	1216
Empirical Formula:	C₁₀H₂₀O
Molecular Weight:	156.2652
Nominal Mass:	156 Da
Average Mass:	156.2652 Da
Monoisotopic Mass:	156.151415 Da

Systematic Name:

2-isopropyl-5-methyl-cyclohexan-1-ol

SMILES:

OC1CC(CCC1C(C)C)C

InChI:

InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

InChIKey:

NOOLISFMXDJSKH-UHFFFAOYAE

Std. InChI:

InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

Std. InChIKey:

NOOLISFMXDJSKH-UHFFFAOYSA-N

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

experimental physchem properties

Melting Point: 28-30

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 34 - 35 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 212-216

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 212 ((-)-isomer 216.5)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 93(199F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 93 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.890

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.901 (20°); 0.891 (30°)

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4615

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.461

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: colourless, hexagonal crystals, usually needle-like; fused masses or crystalline powder with a pleasant, peppermint-like odour

Visual appearance of the given substance.

Appearance: colourless crystals

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 2900 mg kg-1, ORL-MUS LD50 3100 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: None.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(+-)-(1R*,3R*,4S*)-Menthol

(±)-(1R*,3R*,4S*)-Menthol

(±)-Menthol

201-939-0 [EINECS/ELINCS]

2-06-00-00052

218-691-4 [EINECS/ELINCS]

2216-52-6 [RN]

222-824-1 [EINECS/ELINCS]

222-825-7 [EINECS/ELINCS]

23283-97-8 [RN]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	3.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.2	ACD/LogD (pH 7.4):	3.2
ACD/BCF (pH 5.5):	160.24	ACD/BCF (pH 7.4):	160.24
ACD/KOC (pH 5.5):	1317.59	ACD/KOC (pH 7.4):	1317.59
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.457	Molar Refractivity:	47.83 cm³
Molar Volume:	175.5 cm³	Polarizability:	18.96 10^-24cm³
Surface Tension:	29.7 dyne/cm	Density:	0.89 g/cm³
Flash Point:	93.3 °C	Enthalpy of Vaporization:	52.54 kJ/mol
Boiling Point:	215.4 °C at 760 mmHg	Vapour Pressure:	0.0323 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.38
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  3.19
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00767  (Modified Grain method)
    MP  (exp database):  79.5 deg C
    BP  (exp database):  216 deg C
    VP  (exp database):  6.37E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.22 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  434.5
       log Kow used: 3.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  456 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  420 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)
     Water Sol (Exper. database match) =  490 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  941.74 mg/L
    Wat Sol (Exper. database match) =  456.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  420.00
       Exper. Ref:  WAKITA,K ET AL (1986)
    Wat Sol (Exper. database match) =  490.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.630E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (exp database)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8319
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.3314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3226
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  29.3 Pa (0.22 mm Hg)
  Log Koa (Koawin est  ): 6.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  6.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-006 
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  4.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0849 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.19
      Log Koc:  1.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.756 (BCF = 57.06)
       log Kow used: 3.19 (expkow database)

 Volatilization from Water:
    Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.87  hours   (1.244 days)
    Half-Life from Model Lake :      430.6  hours   (17.94 days)

 Removal In Wastewater Treatment:
    Total removal:               8.92  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.48  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            10.7         1000       
   Water     23.8            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.57            3.24e+003    0          
     Persistence Time: 453 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 18, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.76
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.46
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.12
Metalloenzymes	ADA, adenosine deaminase	1stw	0.11
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

Feedback

Date	Severity	Status	Feedback
11/06/2009 12:38:04	Normal	Fixed	No stereochemistry given. All names indicating configuration should be removed. Verdict: Fixed
22/12/2008 00:16:03	Low	Fixed	several structures for menthol Verdict: Fixed..the structure to associate with Wikipedia is here: http://www.chemspider.com/Chemical-Structure.15803.html